Graph Theory Approach to High-Throughput Surface Adsorption Structure Generation Boes, Jacob R. ; Mamun, Osman ; Winther, Kirsten ; Bligaard, Thomas Abstract Publication: Journal of Physical Chemistry A Pub Date: March 2019 DOI: 10.1021/acs.jpca.9b00311 Bibcode: 2019JPCA..123.2281B